2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile

C35H24FN3O4 — CID 98452230

About 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile

2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile (PubChem CID 98452230) has the molecular formula C35H24FN3O4 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile
• PubChem CID: 98452230
• Molecular Formula: C35H24FN3O4
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile
• SMILES: N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H24FN3O4/c36-24-13-9-23(10-14-24)32(41)30-29(31(40)22-11-15-25(16-12-22)43-20-18-37)35(27-7-3-4-8-28(27)38-34(35)42)33-26-6-2-1-5-21(26)17-19-39(30)33/h1-17,19,29-30,33H,20H2,(H,38,42)/t29-,30+,33+,35+/m0/s1
• InChIKey: SRHUAMVLRQSDGX-KCQQKVKYSA-N
• XLogP: 5.71
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile (CID 98452230) is 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile is N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

The InChIKey is SRHUAMVLRQSDGX-KCQQKVKYSA-N. The full InChI is InChI=1S/C35H24FN3O4/c36-24-13-9-23(10-14-24)32(41)30-29(31(40)22-11-15-25(16-12-22)43-20-18-37)35(27-7-3-4-8-28(27)38-34(35)42)33-26-6-2-1-5-21(26)17-19-39(30)33/h1-17,19,29-30,33H,20H2,(H,38,42)/t29-,30+,33+,35+/m0/s1.

What are the key properties of 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile?

2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile has a molecular weight of 569.59 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2'S,3S,3'R,10'bR)-3'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2'-carbonyl]phenoxy]acetonitrile is sourced from PubChem (CID 98452230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).